2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid

C15H18ClNO4 — CID 178113845

IUPAC2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)C1CCCCN1C(=O)OCCl
InChIInChI=1S/C15H18ClNO4/c16-10-21-15(20)17-9-5-4-8-12(17)13(14(18)19)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,18,19)
InChIKeyPBTDLIPDBINPNM-UHFFFAOYSA-N
MW311.76 g/mol
LogP3.04
Rot. Bonds4

About 2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid

2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid (PubChem CID 178113845) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid
PubChem CID178113845
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid
SMILESO=C(O)C(c1ccccc1)C1CCCCN1C(=O)OCCl
InChIInChI=1S/C15H18ClNO4/c16-10-21-15(20)17-9-5-4-8-12(17)13(14(18)19)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,18,19)
InChIKeyPBTDLIPDBINPNM-UHFFFAOYSA-N
XLogP3.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
2-acetamidoethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 90368050
phosphonooxymethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 71244658
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
propan-2-one;pyridin-1-ium-1-ylmethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 158901829
2-(prop-1-en-2-ylamino)ethyl 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 89400071
benzyl 2-(2-amino-1-hydroxyethyl)azepane-1-carboxylate
CID 115006824
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] 2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carboxylate
CID 130215972
3-chloro-2-[[1-[[(2R)-2-(2-methoxy-2-oxo-1-phenylethyl)piperidine-1-carbonyl]oxymethyl]pyridin-1-ium-3-carbonyl]amino]propanoic acid
CID 155011695
chloromethyl (2R)-2-methylpiperidine-1-carboxylate
CID 89037261

Frequently Asked Questions

What is the IUPAC name of 2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid?
The IUPAC name of 2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid (CID 178113845) is 2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid.
What is the SMILES notation for 2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid?
The canonical SMILES for 2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid is O=C(O)C(c1ccccc1)C1CCCCN1C(=O)OCCl.
What is the InChIKey of 2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid?
The InChIKey is PBTDLIPDBINPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c16-10-21-15(20)17-9-5-4-8-12(17)13(14(18)19)11-6-2-1-3-7-11/h1-3,6-7,12-13H,4-5,8-10H2,(H,18,19).
What are the key properties of 2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid?
2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid has a molecular weight of 311.76 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(chloromethoxycarbonyl)piperidin-2-yl]-2-phenylacetic acid is sourced from PubChem (CID 178113845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).